solid-state nmr spectroscopy and first-principles ：固态核磁共振光谱和第一性原理.pdfVIP

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solid-state nmr spectroscopy and first-principles ：固态核磁共振光谱和第一性原理.pdf

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solid-state nmr spectroscopy and first-principles ：固态核磁共振光谱和第一性原理

Acta Chim. Slov. 2011, 58, 425–433 425 Scientific paper Solid-State NMR Spectroscopy and First-Principles Calculations: a Powerful Combination of Tools for the Investigation of Polymorphism of Indomethacin Tina Ukmar,1 Ven~eslav Kau~i~1,2 and Gregor Mali1,3,* 1 National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, Slovenia 2 Faculty of Chemistry and Chemical Technology, A{ker~eva 5, SI-1000 Ljubljana, Slovenia 3 EN-FIST Centre of Excellence, Dunajska 156, SI-1000 Ljubljana, Slovenia * Corresponding author: E-mail: gregor.mali@ki.si Received: 04-04-2011 Dedicated to Professor Du{an Had`i on the occasion of his 90th birthday Abstract Two polymorphs of indomethacin were investigated by 1H MAS and CRAMPS, and 1H-13C CPMAS and HETCOR NMR techniques. The obtained spectra clearly elucidated the structural differences between the polymorphs, especially the different numbers of indomethacin molecules within the crystallographic asymmetric units and the different sche- mes of hydrogen bonding among the molecules. Known structure of indomethacin gamma was used in first-principles DFT/GIPAW calculations of 1H and 13C isotropic chemical shifts. Two packages, freely available Quantum Espresso and commercially available CASTEP, were employed. They both provided values that excellently agreed with the mea- sured values, and thus allowed unambiguous assignment of 1H and 13C spectral lines. Keywords: Solid-state NMR, CPMAS, CRAMPS, GIPAW, polymorphism, indomethacin